8-chloro-3-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C25H32ClN3 — CID 91315071

About 8-chloro-3-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole

8-chloro-3-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 91315071) has the molecular formula C25H32ClN3 and a molecular weight of 410.01 g/mol. Its IUPAC name is 8-chloro-3-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 8-chloro-3-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole
• PubChem CID: 91315071
• Molecular Formula: C25H32ClN3
• Molecular Weight: 410.01 g/mol
• Exact Mass: 409.23
• IUPAC Name: 8-chloro-3-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole
• SMILES: CCCCCN1Cc2c(n(CCc3ccc(C)nc3)c3ccc(Cl)cc23)CC1C
• InChI: InChI=1S/C25H32ClN3/c1-4-5-6-12-28-17-23-22-15-21(26)9-10-24(22)29(25(23)14-19(28)3)13-11-20-8-7-18(2)27-16-20/h7-10,15-16,19H,4-6,11-14,17H2,1-3H3
• InChIKey: IJNFXGDNEFQOBT-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.01
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

The IUPAC name of 8-chloro-3-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 91315071) is 8-chloro-3-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

What is the SMILES notation for 8-chloro-3-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

The canonical SMILES for 8-chloro-3-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CCCCCN1Cc2c(n(CCc3ccc(C)nc3)c3ccc(Cl)cc23)CC1C.

What is the InChIKey of 8-chloro-3-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

The InChIKey is IJNFXGDNEFQOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3/c1-4-5-6-12-28-17-23-22-15-21(26)9-10-24(22)29(25(23)14-19(28)3)13-11-20-8-7-18(2)27-16-20/h7-10,15-16,19H,4-6,11-14,17H2,1-3H3.

What are the key properties of 8-chloro-3-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole?

8-chloro-3-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 410.01 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-3-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 91315071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).